3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 272026
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: c1(cc(no1)c1ccc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1onc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-6(2-4-7)8-5-9(10(16)17)18-15-8/h1-5H,(H,16,17)
• InChIKey: WICSYMYKLPSQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07701201
• PubChem SID: 164327936
• PubChem CID: 43150134

CALCULATED PROPERTIES

• Acid pKa: 2.9245944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2954612
• LogD (pH = 7.4): -0.65659386
• Log P: 2.8262994
• Molar Refractivity: 55.3716 cm^3
• Polarizability: 20.858765 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%